[Pw_forum] Re: Negative or zero norm error
mnunez at ncsu.edu
mnunez at ncsu.edu
Thu Aug 17 10:12:43 CEST 2006
Donghee,
I got the same error for relaxations on other systems using pwscf-3.1.1
and pwscf-3.1.
I posted it in the forum and Paolo answered the following:
----------------------------------------------------------------------
On Tuesday 11 July 2006 13:24, mnunez at ncsu.edu wrote:
> from cgramg1_k : error # 1
> negative or zero norm in S
S is the overlap matrix in the Ultrasoft pseudopotential formalism.
It has to be positive definite. Likely one (or more than one) of the
pseudopotentials is bad
Paolo
--
Paolo Giannozzi Phone: +39/050-509876
DEMOCRITOS and SNS Fax: +39/050-563513
Piazza dei Cavalieri 7 I-56126 Pisa, Italy
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the interesting thing is that if I use pwscf-3.0 with the same
pseudopotentials I do not have this error and the relaxation seems to
converge.
Matias
Message: 2
> Date: Wed, 16 Aug 2006 10:29:11 -0400
> From: Donghee Lim <limkr at umich.edu>
> To: pw_forum <pw_forum at pwscf.org>
> Subject: [Pw_forum] Negative or zero norm error
> Reply-To: pw_forum at pwscf.org
>
> Dear all
>
> I wonder in which case the following error occurs. Could you please let
> me know how I can overcome that kind of error. My input option is as
> follows;
>
> Thank you,
> Donghee Lim
>
> <Error message>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> from cgramg1_k : error # 1
> negative or zero norm in S
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> <Input option>
> &CONTROL
> calculation = 'relax' ,
> tprnfor = .true. ,
> /
> &SYSTEM
> ibrav = 8,
> celldm(1) = 10.79865D0,
> celldm(2) = 1.41421D0,
> celldm(3) = 3.15706D0,
> nat = 36,
> ntyp = 3,
> ecutwfc = 35.D0 ,
> ecutrho = 350.D0 ,
> occupations = 'smearing' ,
> degauss = 0.01D0 ,
> smearing = 'methfessel-paxton' ,
> nspin = 2 , starting_magnetization(1) = 0.5D0,
> /
> &ELECTRONS
> conv_thr = 1.D-6 ,
> mixing_mode = 'local-TF',
> mixing_beta = 0.3D0 ,
> diagonalization = 'david_overlap',
> diago_david_ndim = 8,
> /
> &IONS
> bfgs_ndim = 3 ,
> pot_extrapolation = 'second_order' ,
> wfc_extrapolation = 'second_order' ,
> /
> ATOMIC_SPECIES
> Fe 55.8457 Fe.pbe-sp-van_ak.UPF C 12.0107 C.pbe-van_ak.UPF
> Cl 35.4530 Cl.pbe-n-van.UPF
>
>
>
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